4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine

C24H20BrFN2OS — CID 3970172

IUPAC4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20BrFN2OS/c1-29-22-12-2-17(3-13-22)14-15-28-23(18-4-6-19(25)7-5-18)16-30-24(28)27-21-10-8-20(26)9-11-21/h2-13,16H,14-15H2,1H3/b27-24-
InChIKeyHMEKZITYOKREFM-PNHLSOANSA-N
MW483.41 g/mol
LogP6.60
Rot. Bonds6

About 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine

4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine (PubChem CID 3970172) has the molecular formula C24H20BrFN2OS and a molecular weight of 483.41 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine
PubChem CID3970172
Molecular FormulaC24H20BrFN2OS
Molecular Weight483.41 g/mol
Exact Mass482.05
IUPAC Name4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20BrFN2OS/c1-29-22-12-2-17(3-13-22)14-15-28-23(18-4-6-19(25)7-5-18)16-30-24(28)27-21-10-8-20(26)9-11-21/h2-13,16H,14-15H2,1H3/b27-24-
InChIKeyHMEKZITYOKREFM-PNHLSOANSA-N
XLogP6.60
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine?
The IUPAC name of 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine (CID 3970172) is 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine?
The InChIKey is HMEKZITYOKREFM-PNHLSOANSA-N. The full InChI is InChI=1S/C24H20BrFN2OS/c1-29-22-12-2-17(3-13-22)14-15-28-23(18-4-6-19(25)7-5-18)16-30-24(28)27-21-10-8-20(26)9-11-21/h2-13,16H,14-15H2,1H3/b27-24-.
What are the key properties of 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine?
4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine has a molecular weight of 483.41 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 3970172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).